Molar and excess volumes of liquid indium-antimony, magnesium-antimony, and lead-antimony alloys

Hansen, Allen R.; Kaminski, Mark A.; Eckert, Charles A.

doi:10.1021/je00060a017

Cited by 11 publications

(3 citation statements)

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“…Assuming a linear expansion of the volume with temperature, at 1123 K-the temperature of the neutron scattering experiment by Weber et al [18]-a length of 26.41 au is obtained. This is the box dimension that we used in our simulations at 1150 K. To justify the procedure described, notice that in [37] the temperature dependence of the volume is found to be almost linear for the related liquid Mg-Sb. Unfortunately the Mg 3 Sb 2 composition could not be measured by the authors of [37].…”

Section: Calculationsmentioning

confidence: 99%

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First-principles molecular dynamics simulation of liquid

Wijs

Pastore

Selloni

et al. 1996

J. Phys.: Condens. Matter

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The liquid Mg-Bi system exhibits strong compound formation at the 'octet' composition (Mg 3 Bi 2 ). We present results of first-principles molecular dynamics simulations of this alloy system at different compositions: the pure Mg and Bi liquid components, the stoichiometric liquid, and a Mg-rich composition (Mg 62 Bi 28 ). For the pure liquids, our results are in excellent agreement with experimental diffraction data. For Mg 3 Bi 2 , a significant modification of the characteristics of the local ordering is found w.r.t. the crystalline α-phase: the ordering in the liquid is much more ionic. This structural modification is consistent with the structure of the superionic β-phase, that was reported recently by Barnes et al 1994 J. Phys.: Condens. Matter 6 L467. Our simulations cannot reproduce the 'reverse' metal-nonmetal transition observed upon melting, the computed conductivity being much larger than found in experiments. Instead, for the Mg-rich Mg 62 Bi 28 alloy, the calculated conductivity approaches closely to the experimental value.

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Section: Calculationsmentioning

confidence: 99%

“…This is the box dimension that we used in our simulations at 1150 K. To justify the procedure described, notice that in [37] the temperature dependence of the volume is found to be almost linear for the related liquid Mg-Sb. Unfortunately the Mg 3 Sb 2 composition could not be measured by the authors of [37].…”

Section: Calculationsmentioning

confidence: 99%

First-principles molecular dynamics simulation of liquid

Wijs

Pastore

Selloni

et al. 1996

J. Phys.: Condens. Matter

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“…Excess thermodynamic properties (i.e., excess Gibbs free energy, excess entropy, and heat of mixing) have been considered as a predictor for the behavior of atomic interactions, but many exceptions have been reported that contradict this trend. [12][13][14][15] Watanabe et al 12 argued that the excess volume of binary alloy melts is closely correlated with the excess Gibbs free energy, rather than the excess entropy and heat of mixing. It was also reported that the atomic size ratio between constituents also significantly affects the atomic packing efficiency and thus the excess volume.…”

Section: Introductionmentioning

confidence: 99%

Density, excess volume, and structure of Fe–Cr–Ni melts

Jeon

SanSoucie

Kaban

et al. 2020

The Journal of Chemical Physics

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The relationship between the excess volume and the structure of Fe-Cr-Ni melts is investigated using containerless levitation and in situ high-energy synchrotron x-ray diffraction techniques. The density of six hypoeutectic Fe-Cr-Ni alloys along the 72 wt. % Fe isopleth was measured in the stable and undercooled regions, and the excess volume was evaluated as a function of Cr concentration. It is found that the 72Fe-Cr-Ni alloys exhibit a positive sign of excess volume and the amount increases with increasing Cr concentration. Analysis of the structure factor and pair distribution function of the alloy family reveals that the short-range order in the melt becomes more pronounced with decreasing Cr concentration; this demonstrates a direct correlation between the excess volume and local liquid structure. A characteristic signature of the icosahedral structure is observed in the structure factor of the melts, and the potential origin of the positive excess volume of the 72Fe-Cr-Ni alloys is qualitatively discussed in relation to the icosahedral structure.

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Interrelating excess thermodynamic functions using fusion properties

Hansen

Eckert

1991

AIChE Journal

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Molar and excess volumes of liquid indium-antimony, magnesium-antimony, and lead-antimony alloys

Cited by 11 publications

References 1 publication

First-principles molecular dynamics simulation of liquid

First-principles molecular dynamics simulation of liquid

Density, excess volume, and structure of Fe–Cr–Ni melts

Interrelating excess thermodynamic functions using fusion properties

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